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	hartrees
Energy at 0K	-14017.938488
Energy at 298.15K
HF Energy	-14017.938488
Nuclear repulsion energy	970.737889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1087	1030	212.85	19.61	0.41	0.58
2	A₁	568	538	7.09	4.00	0.02	0.03
3	A₁	278	264	0.02	15.61	0.15	0.25
4	A₁	113	107	0.12	3.41	0.43	0.60
5	A₂	238	226	0.00	0.89	0.75	0.86
6	B₁	759	720	328.33	11.43	0.75	0.86
7	B₁	274	260	0.93	3.96	0.75	0.86
8	B₂	1171	1110	86.04	1.12	0.75	0.86
9	B₂	293	278	0.00	1.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
F2	0.000	1.111	1.671
F3	0.000	-1.111	1.671
I4	1.815	0.000	-0.333
I5	-1.815	0.000	-0.333

	C1	F2	F3	I4	I5
C1		1.3713	1.3713	2.1754	2.1754
F2	1.3713		2.2223	2.9225	2.9225
F3	1.3713	2.2223		2.9225	2.9225
I4	2.1754	2.9225	2.9225		3.6292
I5	2.1754	2.9225	2.9225	3.6292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.248	F2	C1	I4	108.858
F2	C1	I5	108.858	F3	C1	I4	108.858
F3	C1	I5	108.858	I4	C1	I5	113.053

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.288
2	F	-0.260
3	F	-0.260
4	I	0.116
5	I	0.116

	x	y	z	Total
	0.000	0.000	-1.115	1.115
CHELPG
AIM
ESP

<r²>	481.924
(<r²>)^1/2	21.953

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)